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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -151.6550584 | -152.0701730 | 0.4151146 | 0.0000000 | 152.0701730 | ||||||
cm-1 | 2539.6 | 2843.8 | -304.2 | ||||||||
eV | -4126.744 | 0.315 | -4126.429 | -4138.040 | 0.353 | -4137.687 | 11.296 | -0.038 | 11.258 | 0.000 | 4138.040 |